CID 5273032

Chembl28534

Structural Information

Molecular Formula
C20H23N3O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C4CC4
InChI
InChI=1S/C20H23N3O3/c1-12-9-16(19-21-20(26-23-19)15-6-7-15)10-13(2)18(12)24-8-4-5-17-11-14(3)22-25-17/h9-11,15H,4-8H2,1-3H3
InChIKey
SDNUNQZMNBLHPI-UHFFFAOYSA-N
Compound name
5-cyclopropyl-3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

353.17395 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.18123 186.0
[M+Na]+ 376.16317 198.3
[M-H]- 352.16667 197.8
[M+NH4]+ 371.20777 191.9
[M+K]+ 392.13711 194.3
[M+H-H2O]+ 336.17121 177.1
[M+HCOO]- 398.17215 207.3
[M+CH3COO]- 412.18780 197.6
[M+Na-2H]- 374.14862 185.6
[M]+ 353.17340 196.9
[M]- 353.17450 196.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.